1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine

C18H29ClFN — CID 107891790

IUPAC1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)C(CCC)CCC
InChIInChI=1S/C18H29ClFN/c1-4-7-15(8-5-2)18(21-11-6-3)13-14-9-10-16(19)17(20)12-14/h9-10,12,15,18,21H,4-8,11,13H2,1-3H3
InChIKeyRMNNUQWPWPPTGY-UHFFFAOYSA-N
MW313.89 g/mol
LogP5.61
Rot. Bonds10

About 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine

1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine (PubChem CID 107891790) has the molecular formula C18H29ClFN and a molecular weight of 313.89 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine
PubChem CID107891790
Molecular FormulaC18H29ClFN
Molecular Weight313.89 g/mol
Exact Mass313.20
IUPAC Name1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)C(CCC)CCC
InChIInChI=1S/C18H29ClFN/c1-4-7-15(8-5-2)18(21-11-6-3)13-14-9-10-16(19)17(20)12-14/h9-10,12,15,18,21H,4-8,11,13H2,1-3H3
InChIKeyRMNNUQWPWPPTGY-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.89
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 114013366
1-(4-methylphenyl)-N,3-dipropylhexan-2-amine
CID 82987030
1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 103039834
1-(4-chloro-3-fluorophenyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 107884650
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylpentan-2-amine
CID 107884718
N-[2-(4-chloro-3-fluorophenyl)-1-(3-chlorophenyl)ethyl]propan-1-amine
CID 107884482
N-[2-(4-chloro-3-fluorophenyl)-1-(1-methylcyclopentyl)ethyl]propan-1-amine
CID 107892244
2-[(4-chloro-3-fluorophenyl)methyl]pentan-1-ol
CID 107894917
1-(2-chlorophenyl)-N,3-dipropylhexan-2-amine
CID 82986931
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 107897120
1-(3,4-dichlorophenyl)-3-ethoxy-N-propylhexan-2-amine
CID 116718299
N-[2-(4-chloro-3-fluorophenyl)-1-(5-ethylfuran-2-yl)ethyl]propan-1-amine
CID 107892231

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine (CID 107891790) is 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine is CCCNC(Cc1ccc(Cl)c(F)c1)C(CCC)CCC.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine?
The InChIKey is RMNNUQWPWPPTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClFN/c1-4-7-15(8-5-2)18(21-11-6-3)13-14-9-10-16(19)17(20)12-14/h9-10,12,15,18,21H,4-8,11,13H2,1-3H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine?
1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine has a molecular weight of 313.89 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine is sourced from PubChem (CID 107891790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).